2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 766134
• Molecular Formular: C20H29FN4O2
• Molecular Mass: 376.4682632
• Monoisotopic Mass: 376.22745441
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(CC1)CCCn1nccc1)CCO
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C20H29FN4O2/c1-27-19-5-4-17(20(21)14-19)15-24-12-11-23(16-18(24)6-13-26)8-3-10-25-9-2-7-22-25/h2,4-5,7,9,14,18,26H,3,6,8,10-13,15-16H2,1H3
• InChIKey: ZAOJTZRVZHATAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[3-(1H-pyrazol-1-yl)propyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3877311
• LogD (pH = 7.4): 0.36806676
• Log P: 1.4659584
• Molar Refractivity: 116.0161 cm^3
• Polarizability: 40.187435 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.63
• LOG S: -1.34
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8